Dear Axel
I’ve noticed a malfunction of topo tool in the data file attached.
Once entering “topo readlammpsdata data.AN_V”, following error arise:
readlammpsdata: unkown header line: 44 : 1 189.8366 0.0 # 1 O-O-NO-O
However, if place the “Improper Coeffs” and associated line above the “Angle Coeffs”, everything works fine!
data.AN_V (6.12 KB)
Dear Axel
I've noticed a malfunction of topo tool in the data file attached.
topotools is a *VMD* plugin and not a LAMMPS feature, so you are
posting to the wrong mailing list.
Once entering "topo readlammpsdata data.AN_V", following error arise:
readlammpsdata: unkown header line: 44 : 1 189.8366 0.0 # 1
O-O-NO-OHowever, if place the "Improper Coeffs" and associated line above the "Angle
Coeffs", everything works fine!
i doubt that.
this looks more like you have a incorrectly formatted file.
topotools does not parse any of the Coeffs sections.
it just skips over as many lines as there should be from the
information in the header.
axel.
Dear Axel
I've noticed a malfunction of topo tool in the data file attached.
Once entering "topo readlammpsdata data.AN_V", following error arise:readlammpsdata: unkown header line: 44 : 1 189.8366 0.0 # 1
O-O-NO-OHowever, if place the "Improper Coeffs" and associated line above the "Angle
Coeffs", everything works fine!
try reading it into LAMMPS and you will see a barrage of problems.
i just had a quick look at the file itself and it is full of errors.
please re-read the documentation of the read_data command very carefully.
it explains the many specifics about the data file format at great
length and level of detail.
due to its minimal design, the LAMMPS data file format is lacking
syntactical elements,
that allow better checking for errors in the file, so it is a
necessity to follow the requirements very, very carefully.
do not assume, that any program reading this file will do the
"reasonable thing".
axel.